|
Role of occopt in generating DOS and band structure
|
|
1
|
94
|
October 13, 2022
|
|
Full electron calculation for electron-positron annihilation
|
|
2
|
153
|
October 8, 2022
|
|
Optical properties
|
|
2
|
186
|
September 20, 2022
|
|
KGB Parallelization Tutorial Run Crashs
|
|
2
|
107
|
September 8, 2022
|
|
BaTiO3 Rhombohedral structure - Structure Optimization
|
|
3
|
158
|
September 6, 2022
|
|
Error parallelizing DFPT calculation
|
|
3
|
124
|
August 15, 2022
|
|
Internal energy result mismatch with comparison values at small cell sizes
|
|
1
|
145
|
August 11, 2022
|
|
PAW. build core density and valence electron density files
|
|
11
|
138
|
July 5, 2022
|
|
Interpreting DOS of heterogeneous structure
|
|
0
|
133
|
July 5, 2022
|
|
Some questions about the use of ABINIT for computing formation energies
|
|
1
|
121
|
July 4, 2022
|
|
Potential residual convergence in bilayer MoS2
|
|
7
|
406
|
June 18, 2022
|
|
AFM calculations
|
|
1
|
183
|
June 17, 2022
|
|
Calculated structure electron density (PAW)
|
|
1
|
201
|
June 2, 2022
|
|
Absorption below band gap
|
|
1
|
163
|
June 2, 2022
|
|
Abinit and anaddb dielectric tensor and effective charges outputs incoherences
|
|
5
|
356
|
May 19, 2022
|
|
Asked to delete not existent file: <filename>.abo_PRT1
|
|
3
|
229
|
May 16, 2022
|
|
A question about the f-sum and DDK calculation
|
|
7
|
317
|
May 16, 2022
|
|
The kgb parallelization for RF calculations
|
|
3
|
268
|
May 16, 2022
|
|
DFT-Raman Calculations for Mn-Oxide Minerals
|
|
3
|
224
|
May 16, 2022
|
|
How to calculate phonon at wavevector q = 1/3 0 0 of HCP structure
|
|
3
|
230
|
May 16, 2022
|
|
Fold2bloch and spin orbit coupling
|
|
1
|
175
|
May 12, 2022
|
|
Phonon dispersion of monolayer material
|
|
11
|
408
|
May 4, 2022
|
|
vdW DF2 functional
|
|
8
|
433
|
April 7, 2022
|
|
The phonon calculation under finite electric field cannot calculate the response of q = 0 and the response of electric field
|
|
1
|
187
|
April 6, 2022
|
|
SCF convergence detoriates and oscillates after certain steps during structure relaxation with vacancies
|
|
2
|
256
|
April 6, 2022
|
|
A-TDEP ascii input files
|
|
9
|
454
|
March 23, 2022
|
|
Problem related to band structure plot
|
|
3
|
236
|
March 7, 2022
|
|
Can we do independent meshes for each layer of atoms?
|
|
1
|
170
|
March 7, 2022
|
|
Calculate the thermal conductivity
|
|
0
|
159
|
March 6, 2022
|
|
Error with macroave
|
|
3
|
344
|
February 25, 2022
|